4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide

C17H20N4O4S — CID 4018537

IUPAC4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
SMILESCN1CCN(c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H20N4O4S/c1-19-9-11-20(12-10-19)16-8-7-15(13-17(16)21(22)23)26(24,25)18-14-5-3-2-4-6-14/h2-8,13,18H,9-12H2,1H3
InChIKeyPDBUGXHXHZRWFY-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.15
Rot. Bonds5

About 4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide

4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 4018537) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
PubChem CID4018537
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
SMILESCN1CCN(c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H20N4O4S/c1-19-9-11-20(12-10-19)16-8-7-15(13-17(16)21(22)23)26(24,25)18-14-5-3-2-4-6-14/h2-8,13,18H,9-12H2,1H3
InChIKeyPDBUGXHXHZRWFY-UHFFFAOYSA-N
XLogP2.15
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Oryzalin
CID 29393
Disperse Yellow 42
CID 21201
Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
3,5-Dinitro-4-(propylamino)benzenesulfonamide
CID 478792
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
Oryzalin dimethyl
CID 167784
Oryzalin metabolite UN-1
CID 139594158
Oryzalin metabolite OR-4
CID 139594459
1-[4-(2-Nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
CID 4544760
N-methyl-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4780147
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide (CID 4018537) is 4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide is CN1CCN(c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is PDBUGXHXHZRWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-19-9-11-20(12-10-19)16-8-7-15(13-17(16)21(22)23)26(24,25)18-14-5-3-2-4-6-14/h2-8,13,18H,9-12H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide?
4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 376.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 4018537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).